(1-amino-2-chloroethylidene)amino 3,5-bis(trifluoromethyl)benzoate

• ChemBase ID: 96094
• Molecular Formular: C11H7ClF6N2O2
• Molecular Mass: 348.6288992
• Monoisotopic Mass: 348.01002447
• SMILES: N(=C(\N)/CCl)\OC(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• Canonical SMILES: ClC/C(=N/OC(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)/N
• InChI: InChI=1S/C11H7ClF6N2O2/c12-4-8(19)20-22-9(21)5-1-6(10(13,14)15)3-7(2-5)11(16,17)18/h1-3H,4H2,(H2,19,20)
• InChIKey: DLYWEXYHFHDOLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-amino-2-chloroethylidene)amino 3,5-bis(trifluoromethyl)benzoate
• IUPAC Traditional name: (1-amino-2-chloroethylidene)amino 3,5-bis(trifluoromethyl)benzoate
• Synonyms: N'-{[3,5-bis(trifluoromethyl)benzoyl]oxy}-2-chloroethanimidamide

Database IDs

• MDL Number: MFCD02089976
• PubChem SID: 162082743
• PubChem CID: 6165270

CALCULATED PROPERTIES

• LogD (pH = 7.4): 3.5264642
• Log P: 3.5264664
• Molar Refractivity: 64.9323 cm^3
• Polarizability: 23.377337 Å^3
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.526293